REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qgc_1_5 DATA FIRST_RESID 133 DATA SEQUENCE TTAYTASARG DLAHLTTTAA RTLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 133 T HA 0.000 nan 4.350 nan 0.000 0.228 133 T C 0.000 174.687 174.700 -0.022 0.000 1.109 133 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 133 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 134 T N 3.179 117.710 114.554 -0.037 0.000 2.408 134 T HA 0.319 4.669 4.350 0.000 0.000 0.403 134 T C 1.141 175.863 174.700 0.036 0.000 1.038 134 T CA 1.051 63.145 62.100 -0.011 0.000 1.072 134 T CB -0.323 68.514 68.868 -0.052 0.000 1.005 134 T HN 1.181 nan 8.240 nan 0.000 0.551 135 A N 0.257 123.141 122.820 0.106 0.000 2.267 135 A HA 0.632 4.952 4.320 0.000 0.000 0.271 135 A C -0.696 177.080 177.584 0.321 0.000 1.131 135 A CA -0.227 51.896 52.037 0.143 0.000 0.818 135 A CB 0.016 19.079 19.000 0.104 0.000 1.118 135 A HN 1.081 nan 8.150 nan 0.000 0.501 136 Y N -2.628 117.654 120.300 -0.030 0.000 2.720 136 Y HA 0.051 4.601 4.550 0.000 0.000 0.382 136 Y C -0.451 175.429 175.900 -0.034 0.000 1.278 136 Y CA -0.149 57.928 58.100 -0.038 0.000 1.688 136 Y CB 0.355 38.779 38.460 -0.061 0.000 1.432 136 Y HN 0.684 nan 8.280 nan 0.000 0.569 137 T N 4.017 118.426 114.554 -0.242 0.000 2.891 137 T HA 0.838 5.188 4.350 0.000 0.000 0.315 137 T C 0.051 174.726 174.700 -0.041 0.000 1.054 137 T CA 0.556 62.562 62.100 -0.157 0.000 0.958 137 T CB 0.205 68.929 68.868 -0.240 0.000 1.008 137 T HN 0.885 nan 8.240 nan 0.000 0.521 138 A N 2.742 125.620 122.820 0.096 0.000 2.809 138 A HA 0.872 5.192 4.320 0.000 0.000 0.310 138 A C -1.175 176.452 177.584 0.070 0.000 1.138 138 A CA -0.960 51.156 52.037 0.131 0.000 0.610 138 A CB 0.783 19.941 19.000 0.262 0.000 1.432 138 A HN 0.541 nan 8.150 nan 0.000 0.597 139 S N -0.677 115.054 115.700 0.053 0.000 2.546 139 S HA 0.728 5.198 4.470 0.000 0.000 0.274 139 S C -0.204 174.408 174.600 0.021 0.000 1.121 139 S CA -0.017 58.202 58.200 0.031 0.000 0.887 139 S CB 1.682 64.897 63.200 0.024 0.000 1.094 139 S HN 1.967 nan 8.310 nan 0.000 0.474 140 A N 2.118 124.948 122.820 0.017 0.000 2.492 140 A HA 0.654 4.974 4.320 0.000 0.000 0.254 140 A C 0.629 178.223 177.584 0.017 0.000 1.091 140 A CA 0.176 52.221 52.037 0.014 0.000 0.768 140 A CB -0.434 18.574 19.000 0.013 0.000 1.028 140 A HN 1.042 nan 8.150 nan 0.000 0.498 141 R N 0.469 120.980 120.500 0.019 0.000 2.022 141 R HA 0.038 4.378 4.340 0.000 0.000 0.372 141 R C -0.083 176.229 176.300 0.021 0.000 1.161 141 R CA 1.135 57.247 56.100 0.020 0.000 0.928 141 R CB -1.277 29.032 30.300 0.016 0.000 2.817 141 R HN 2.684 nan 8.270 nan 0.000 0.489 142 G N 2.614 111.429 108.800 0.026 0.000 2.368 142 G HA2 0.135 4.095 3.960 0.000 0.000 0.303 142 G HA3 0.135 4.095 3.960 0.000 0.000 0.303 142 G C -0.371 174.551 174.900 0.037 0.000 1.590 142 G CA -0.239 44.878 45.100 0.028 0.000 0.938 142 G HN 0.399 nan 8.290 nan 0.000 0.675 143 D N 0.058 120.484 120.400 0.043 0.000 2.392 143 D HA -0.036 4.604 4.640 0.000 0.000 0.228 143 D C 1.884 178.237 176.300 0.089 0.000 1.003 143 D CA 0.405 54.446 54.000 0.069 0.000 0.917 143 D CB 0.255 41.091 40.800 0.060 0.000 0.890 143 D HN 0.319 nan 8.370 nan 0.000 0.532 144 L N -0.317 120.904 121.223 -0.003 0.000 2.664 144 L HA 0.332 4.672 4.340 0.000 0.000 0.233 144 L C 2.223 178.892 176.870 -0.336 0.000 1.113 144 L CA 0.170 54.886 54.840 -0.207 0.000 0.896 144 L CB -0.004 41.987 42.059 -0.113 0.000 1.163 144 L HN -0.029 nan 8.230 nan 0.000 0.497 145 A N 0.658 123.415 122.820 -0.105 0.000 2.093 145 A HA -0.248 4.072 4.320 0.000 0.000 0.222 145 A C 1.883 179.414 177.584 -0.088 0.000 1.162 145 A CA 1.767 53.767 52.037 -0.061 0.000 0.655 145 A CB -0.937 18.070 19.000 0.013 0.000 0.805 145 A HN 0.687 nan 8.150 nan 0.000 0.461 146 H N -1.447 117.581 119.070 -0.070 0.000 2.566 146 H HA 0.350 4.906 4.556 0.000 0.000 0.280 146 H C 0.553 175.815 175.328 -0.110 0.000 1.042 146 H CA 0.526 56.530 56.048 -0.073 0.000 1.168 146 H CB -0.399 29.322 29.762 -0.067 0.000 1.340 146 H HN 0.479 nan 8.280 nan 0.000 0.597 147 L N 0.942 121.900 121.223 -0.442 0.000 3.298 147 L HA 0.174 4.514 4.340 0.000 0.000 0.296 147 L C -0.287 176.485 176.870 -0.163 0.000 1.237 147 L CA -0.090 54.515 54.840 -0.392 0.000 1.038 147 L CB 0.975 42.532 42.059 -0.837 0.000 1.423 147 L HN 0.123 nan 8.230 nan 0.000 0.605 148 T N -3.740 110.761 114.554 -0.090 0.000 2.809 148 T HA 0.473 4.823 4.350 0.000 0.000 0.284 148 T C 0.330 175.035 174.700 0.009 0.000 0.992 148 T CA -0.411 61.690 62.100 0.002 0.000 0.957 148 T CB 2.407 71.286 68.868 0.018 0.000 0.942 148 T HN -0.157 nan 8.240 nan 0.000 0.439 149 T N 1.475 116.043 114.554 0.024 0.000 3.075 149 T HA 0.057 4.407 4.350 0.000 0.000 0.251 149 T C 2.253 176.969 174.700 0.026 0.000 0.979 149 T CA 0.242 62.355 62.100 0.021 0.000 1.033 149 T CB -0.233 68.646 68.868 0.020 0.000 1.104 149 T HN 0.632 nan 8.240 nan 0.000 0.473 150 T N 2.088 116.666 114.554 0.040 0.000 2.714 150 T HA -0.065 4.285 4.350 0.000 0.000 0.268 150 T C 1.203 175.922 174.700 0.032 0.000 1.036 150 T CA 1.606 63.731 62.100 0.041 0.000 1.148 150 T CB -0.197 68.717 68.868 0.077 0.000 0.856 150 T HN 0.498 nan 8.240 nan 0.000 0.462 151 A N -0.963 121.880 122.820 0.038 0.000 2.716 151 A HA 0.630 4.950 4.320 0.000 0.000 0.206 151 A C 0.596 178.196 177.584 0.027 0.000 1.811 151 A CA 0.183 52.237 52.037 0.029 0.000 1.537 151 A CB -0.283 18.735 19.000 0.029 0.000 0.975 151 A HN 0.352 nan 8.150 nan 0.000 0.698 152 A N 0.527 123.359 122.820 0.021 0.000 2.988 152 A HA 0.623 4.943 4.320 0.000 0.000 0.288 152 A C 1.104 178.695 177.584 0.012 0.000 1.385 152 A CA 1.096 53.140 52.037 0.011 0.000 1.001 152 A CB -1.225 17.775 19.000 -0.000 0.000 1.071 152 A HN 2.328 nan 8.150 nan 0.000 0.608 153 R N -0.786 119.723 120.500 0.014 0.000 1.419 153 R HA -0.128 4.212 4.340 0.000 0.000 0.389 153 R C 0.044 176.351 176.300 0.011 0.000 1.325 153 R CA 1.126 57.233 56.100 0.011 0.000 1.319 153 R CB -2.834 27.472 30.300 0.010 0.000 3.680 153 R HN 0.994 nan 8.270 nan 0.000 0.474 154 T N 3.965 118.525 114.554 0.011 0.000 2.829 154 T HA 0.478 4.828 4.350 0.000 0.000 0.293 154 T C 0.556 175.261 174.700 0.009 0.000 0.970 154 T CA 0.916 63.023 62.100 0.011 0.000 1.168 154 T CB 0.068 68.942 68.868 0.011 0.000 0.911 154 T HN 1.860 nan 8.240 nan 0.000 0.535 155 L N 3.849 125.078 121.223 0.010 0.000 0.587 155 L HA -0.056 4.284 4.340 0.000 0.000 0.356 155 L C -2.230 174.645 176.870 0.009 0.000 1.005 155 L CA -0.690 54.155 54.840 0.009 0.000 1.223 155 L CB -0.825 41.239 42.059 0.008 0.000 0.041 155 L HN 0.452 nan 8.230 nan 0.000 0.094 156 P HA 0.000 nan 4.420 nan 0.000 0.216 156 P CA 0.000 63.106 63.100 0.011 0.000 0.800 156 P CB 0.000 31.706 31.700 0.011 0.000 0.726